N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide

C26H38N2O4 — CID 42701292

IUPACN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCCN2CCOCC2)CC2=CCC3CC2C3(C)C)c1
InChIInChI=1S/C26H38N2O4/c1-26(2)21-7-6-19(24(26)16-21)18-28(9-5-8-27-10-12-32-13-11-27)25(29)20-14-22(30-3)17-23(15-20)31-4/h6,14-15,17,21,24H,5,7-13,16,18H2,1-4H3
InChIKeyUWPMSXNMSSUORU-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.86
Rot. Bonds9

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 42701292) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID42701292
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCCN2CCOCC2)CC2=CCC3CC2C3(C)C)c1
InChIInChI=1S/C26H38N2O4/c1-26(2)21-7-6-19(24(26)16-21)18-28(9-5-8-27-10-12-32-13-11-27)25(29)20-14-22(30-3)17-23(15-20)31-4/h6,14-15,17,21,24H,5,7-13,16,18H2,1-4H3
InChIKeyUWPMSXNMSSUORU-UHFFFAOYSA-N
XLogP3.86
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]acetamide
CID 42708047
3,5-dimethoxy-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 4614213
3-methoxy-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)benzamide
CID 42701708
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42708060
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 4118969
3,4-dichloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700401
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723974
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 42725067
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 42709163
N-[2-[4-(2,2-dichloroacetyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methylpropanamide
CID 42725540
2-morpholin-4-ylethyl 3,5-dimethoxybenzoate
CID 50896866
N-cyclohexyl-4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42725057

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide (CID 42701292) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide is COc1cc(OC)cc(C(=O)N(CCCN2CCOCC2)CC2=CCC3CC2C3(C)C)c1.
What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is UWPMSXNMSSUORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-26(2)21-7-6-19(24(26)16-21)18-28(9-5-8-27-10-12-32-13-11-27)25(29)20-14-22(30-3)17-23(15-20)31-4/h6,14-15,17,21,24H,5,7-13,16,18H2,1-4H3.
What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide?
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 442.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 42701292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).